ACCESSION: MSBNK-NaToxAq-NA003189
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2291

CH$NAME: Formononetin
CH$NAME: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.0736
CH$SMILES: COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: CAS 485-72-3
CH$LINK: CHEBI 18088
CH$LINK: KEGG C00858
CH$LINK: LIPIDMAPS LMPK12050037
CH$LINK: PUBCHEM CID:5280378
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444070
CH$LINK: COMPTOX DTXSID4022311

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.650 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0gb9-0290000000-270103e89510153d2d2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 1 105.0699 0.5
  107.0492 C7H7O+ 1 107.0491 0.08
  118.0413 C8H6O+ 1 118.0413 -0.22
  133.0648 C9H9O+ 1 133.0648 -0.21
  136.0154 C7H4O3+ 1 136.0155 -0.75
  137.0233 C7H5O3+ 1 137.0233 -0.3
  153.0697 C12H9+ 1 153.0699 -0.88
  156.0574 C11H8O+ 1 156.057 2.99
  163.0388 C9H7O3+ 1 163.039 -1.08
  170.0724 C12H10O+ 1 170.0726 -1.33
  181.0651 C13H9O+ 1 181.0648 1.56
  182.0725 C13H10O+ 1 182.0726 -0.7
  197.0596 C13H9O2+ 1 197.0597 -0.79
  198.0673 C13H10O2+ 1 198.0675 -1.1
  210.0681 C14H10O2+ 1 210.0675 2.78
  213.0909 C14H13O2+ 1 213.091 -0.42
  225.0543 C14H9O3+ 1 225.0546 -1.35
  226.0623 C14H10O3+ 1 226.0624 -0.47
  237.0545 C15H9O3+ 1 237.0546 -0.51
  253.0495 C15H9O4+ 1 253.0495 -0.03
  254.0573 C15H10O4+ 1 254.0574 -0.38
  269.0808 C16H13O4+ 1 269.0808 -0.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  105.0699 1225.4 13
  107.0492 5581.4 60
  118.0413 15388.4 165
  133.0648 4104.4 44
  136.0154 8267.6 88
  137.0233 8114.9 87
  153.0697 1098.5 11
  156.0574 1464.3 15
  163.0388 2691.7 28
  170.0724 3031.8 32
  181.0651 4317.7 46
  182.0725 1670.7 17
  197.0596 10415.9 112
  198.0673 7557.8 81
  210.0681 1369 14
  213.0909 43854.4 471
  225.0543 5919 63
  226.0623 37932.1 407
  237.0545 31939.5 343
  253.0495 25561.7 274
  254.0573 38849.5 417
  269.0808 92878.6 999
//